2-[3-(diethylaminomethyl)-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one

C26H27F5N2O2 — CID 19387014

IUPAC2-[3-(diethylaminomethyl)-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one
SMILESCCN(CC)CC1=C(N2Cc3ccccc3C2=O)c2cc(C(F)(F)C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C26H27F5N2O2/c1-5-32(6-2)15-20-22(33-14-16-9-7-8-10-18(16)23(33)34)19-13-17(25(27,28)26(29,30)31)11-12-21(19)35-24(20,3)4/h7-13H,5-6,14-15H2,1-4H3
InChIKeyRAWHLDWESHWOAZ-UHFFFAOYSA-N
MW494.50 g/mol
LogP6.22
Rot. Bonds6

About 2-[3-(diethylaminomethyl)-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one

2-[3-(diethylaminomethyl)-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one (PubChem CID 19387014) has the molecular formula C26H27F5N2O2 and a molecular weight of 494.50 g/mol. Its IUPAC name is 2-[3-(diethylaminomethyl)-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-(diethylaminomethyl)-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one
PubChem CID19387014
Molecular FormulaC26H27F5N2O2
Molecular Weight494.50 g/mol
Exact Mass494.20
IUPAC Name2-[3-(diethylaminomethyl)-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one
SMILESCCN(CC)CC1=C(N2Cc3ccccc3C2=O)c2cc(C(F)(F)C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C26H27F5N2O2/c1-5-32(6-2)15-20-22(33-14-16-9-7-8-10-18(16)23(33)34)19-13-17(25(27,28)26(29,30)31)11-12-21(19)35-24(20,3)4/h7-13H,5-6,14-15H2,1-4H3
InChIKeyRAWHLDWESHWOAZ-UHFFFAOYSA-N
XLogP6.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.50
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylaminomethyl)-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[3-(diethylaminomethyl)-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one (CID 19387014) is 2-[3-(diethylaminomethyl)-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-(diethylaminomethyl)-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[3-(diethylaminomethyl)-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one is CCN(CC)CC1=C(N2Cc3ccccc3C2=O)c2cc(C(F)(F)C(F)(F)F)ccc2OC1(C)C.
What is the InChIKey of 2-[3-(diethylaminomethyl)-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one?
The InChIKey is RAWHLDWESHWOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F5N2O2/c1-5-32(6-2)15-20-22(33-14-16-9-7-8-10-18(16)23(33)34)19-13-17(25(27,28)26(29,30)31)11-12-21(19)35-24(20,3)4/h7-13H,5-6,14-15H2,1-4H3.
What are the key properties of 2-[3-(diethylaminomethyl)-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one?
2-[3-(diethylaminomethyl)-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one has a molecular weight of 494.50 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylaminomethyl)-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 19387014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).